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Distance D (distance + d)
Selected AbstractsFatigue notch sensitivity of steel blunt-notched specimensFATIGUE & FRACTURE OF ENGINEERING MATERIALS AND STRUCTURES, Issue 7 2002M. D. CHAPETTI ABSTRACT The notch sensitivity of three steels with similar plain fatigue limits was analysed and modelled. The analysis was made by using a model previously derived which estimated the fatigue limit of blunt notched components by means of the parameter ktd defined as the stress concentration introduced by the notch at a distance d from the notch root surface equal to the distance between microstructural barriers. The analyses show how the first two or three microstructural barriers define the fatigue limit and the fatigue notch sensitivity of blunt notched specimens. [source] Diffusion Characteristics of VOCs IndoorsIEEJ TRANSACTIONS ON ELECTRICAL AND ELECTRONIC ENGINEERING, Issue 3 2010Shin-ichi Shibata Student Member Abstract Diffusion characteristics of volatile organic compounds (VOCs) were investigated indoors using tin oxide gas sensors. The chemicals cause various kinds of symptoms in humans, for example, the sick house syndrome. In this study, eight sensors were installed in a vertical direction and on a plane surface. These sensors were of the same type. The VOC is placed in a generation source, and the sensor output increases as the chemical diffuses. The sensor output becomes higher as the concentration increases. The following chemicals were tried as air pollutants: formaldehyde, toluene, and xylene. The sensor output changes in short, quick steps by slight fluctuations of the wind velocity. Therefore, the differential characteristic of the sensor output was adopted and the noise component was removed as far as possible. A threshold time tth to the characteristic was set up. It is assumed that the examining chemical reaches the installed sensor point in a time greater than this time. The new speed of arrival is proposed using the threshold time. The speed s [cm/min] is indicated using the distance d and the reaching time tth, namely, s = d/tth. Here, d means the distance between the sensor position and the polluting source. As a result, the speed for the sensor that is installed near the ceiling (at a height of 260 cm from the floor) is the highest. And, it became obvious that s was larger for the chemical with a smaller molecule. The speed of formaldehyde for the sensor installed near the ceiling was 700 cm/min and that for the sensor installed at the height of 100 cm from the floor was 370 cm/min. There is almost a two times difference in the speed. Copyright © 2010 Institute of Electrical Engineers of Japan. Published by John Wiley & Sons, Inc. [source] Lattice energy of zinc blende (AIIIBV and AIIBVI) solidsPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 4 2008A. S. Verma Abstract In this paper we present an expression relating the lattice energy (U in kcal/mol) for the AIIIBV and AIIBVI semiconductors with the product of ionic charges (Z1Z2) and nearest-neighbor distance d (Å). The lattice energy of these compounds exhibit a linear relationship when plotted on a log,log scale against the nearest-neighbor distance d (Å), but fall on different straight lines according to the ionic charge product of the compounds. A fairly good agreement has been found between the observed and calculated values of the lattice energy for AIIIBV and AIIBVI semiconductors. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Stereoselectivity of Pseudomonas cepacia lipase toward secondary alcohols: A quantitative modelPROTEIN SCIENCE, Issue 6 2000Tanja Schulz Abstract The lipase from Pseudomonas cepacia represents a widely applied catalyst for highly enantioselective resolution of chiral secondary alcohols. While its stereopreference is determined predominantly by the substrate structure, stereoselectivity depends on atomic details of interactions between substrate and lipase. Thirty secondary alcohols with published E values using P. cepacia lipase in hydrolysis or esterification reactions were selected, and models of their octanoic acid esters were docked to the open conformation of P. cepacia lipase. The two enantiomers of 27 substrates bound preferentially in either of two binding modes: the fast-reacting enantiomer in a productive mode and the slow-reacting enantiomer in a nonproductive mode. Nonproductive mode of fast-reacting enantiomers was prohibited by repulsive interactions. For the slow-reacting enantiomers in the productive binding mode, the substrate pushes the active site histidine away from its proper orientation, and the distance d(HN, , Oalc) between the histidine side chain and the alcohol oxygen increases. d(HN, , Oalc) was correlated to experimentally observed enantioselectivity: in substrates for which P. cepacia lipase has high enantioselectivity (E > 100), d(HN, , Oalc) is>2.2 Å for slow-reacting enantiomers, thus preventing efficient catalysis of this enantiomer. In substrates of low enantioselectivity (E < 20), the distance d(HN, , Oalc) is less than 2.0 Å, and slow- and fast-reacting enantiomers are catalyzed at similar rates. For substrates of medium enantioselectivity (20 < E< 100), d(HN, , Oalc) is around 2.1 Å. This simple model can be applied to predict enantioselectivity of P. cepacia lipase toward a broad range of secondary alcohols. [source] Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM)ACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2009Jeanette Netzel Charge densities have been determined by the Maximum Entropy Method (MEM) from the high-resolution, low-temperature (T, 20,K) X-ray diffraction data of six different crystals of amino acids and peptides. A comparison of dynamic deformation densities of the MEM with static and dynamic deformation densities of multipole models shows that the MEM may lead to a better description of the electron density in hydrogen bonds in cases where the multipole model has been restricted to isotropic displacement parameters and low-order multipoles (lmax = 1) for the H atoms. Topological properties at bond critical points (BCPs) are found to depend systematically on the bond length, but with different functions for covalent C,C, C,N and C,O bonds, and for hydrogen bonds together with covalent C,H and N,H bonds. Similar dependencies are known for AIM properties derived from static multipole densities. The ratio of potential and kinetic energy densities |V(BCP)|/G(BCP) is successfully used for a classification of hydrogen bonds according to their distance d(H...O) between the H atom and the acceptor atom. The classification based on MEM densities coincides with the usual classification of hydrogen bonds as strong, intermediate and weak [Jeffrey (1997). An Introduction to Hydrogen Bonding. Oxford University Press]. MEM and procrystal densities lead to similar values of the densities at the BCPs of hydrogen bonds, but differences are shown to prevail, such that it is found that only the true charge density, represented by MEM densities, the multipole model or some other method can lead to the correct characterization of chemical bonding. Our results do not confirm suggestions in the literature that the promolecule density might be sufficient for a characterization of hydrogen bonds. [source] Non-Covalent Interactions of Organic Halogen Compounds with Aromatic Systems , Analyses of Crystal Structure DataEUROPEAN JOURNAL OF ORGANIC CHEMISTRY, Issue 6 2005Dariusz Swierczynski Abstract The Cambridge Structural Database showed in mid 2002 about 20.000 structures containing halogen atoms and aryl rests with distances d between the aryl center and the halogen atom, which would allow both hydrogen bonds with the aromatic hydrogens and/or van der Waalsinteractions with the ,-cloud. The latter are characterized by short distances d and by small angles , between the vector along the aryl centroid,halogen line and the perpendicular vector originating in the aryl center (the plane normal). The cases with d < 3.0 Å for F; and d < 3.5 Å for Cl, Br or I (outliers neglected), and , , 10 ± 5°, indicating predominating van der Waals forces, amount to several hundreds. The majority of fragments exhibit larger d and , values, in line with avoidance of electrostatic repulsion between the negative partial charges of the halogens and the ,-cloud center, and with an increasing electrostatic attraction with the aromatic hydrogen atoms. The corresponding hydrogen bonds are characterized by longer distances d and by angle values of , > 60° (about 40 % of the fragments), with only very few cases close to linear hydrogen bonds (then with , = 90°). Compounds containing metal,halogen bonds were omitted in view of possible strong orientational interferences. The structures were screened with four different halogen binding modes, all of them containing the halogen attached to a carbon atom, but with different hybrizations at the connecting carbon centers. The results show only small differences in the distance distributions, with a slight preference for smaller , values for sp2 frameworks. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source] Connectedness of digraphs and graphs under constraints on the conditional diameterNETWORKS: AN INTERNATIONAL JOURNAL, Issue 2 2005X. Marcote Abstract Given a digraph G with minimum degree , and an integer 0, , , ,, consider every pair of vertex subsets V1 and V2 such that both the minimum out-degree of the induced subdigraph G[V1] and the minimum in-degree of G[V2] are at least ,. The conditional diameter D, of G is defined as the maximum of the distances d(V1, V2) between any two such vertex subsets. Clearly, D0 is the standard diameter and D0 , D1 , ··· , D, holds. In this article, we guarantee appropriate lower bounds for the connectivities and superconnectivities of a digraph G when D, , h(,,), h(,,) being a function of the parameter ,,,which is related to the shortest paths in G. As a corollary of these results, we give some constraints of the kind D, , h(,,), which assure that the digraph is maximally connected, maximally edge-connected, superconnected, or edge-superconnected, extending other previous results of the same kind. Similar statements can be obtained for a graph as a direct consequence of those for its associated symmetric digraph. © 2005 Wiley Periodicals, Inc. NETWORKS, Vol. 45(2), 80,87 2005 [source] | ||||||||||